LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Cleaned gitignore

Browse Source
This commit is contained in:
Anthony Scemama 2015-09-22 09:36:31 +02:00
parent b7fd9bb101
commit 914e88e366
4 changed files with 5 additions and 61 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
.gitignore vendored
View File

@ -5,4 +5,5 @@ build.ninja
.ninja_deps .ninja_deps
bin/ bin/
lib/ lib/
config/qp_create_ninja.pickle config/qp_create_ninja.pickle
src/*/.gitignore

33
plugins/Full_CI/.gitignore vendored
View File

@ -1,33 +0,0 @@
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
Utils
exc_degree
ezfio_interface.irp.f
full_ci
full_ci_no_skip
irpf90.make
irpf90_entities
tags
target_pt2
var_pt2_ratio

3
plugins/Full_CI/target_pt2.irp.f
View File

@ -26,6 +26,9 @@ program var_pt2_ratio_run
soft_touch N_det psi_det psi_coef soft_touch N_det psi_det psi_coef
call diagonalize_CI call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy) ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
if (N_det > 20000) then
exit
endif
enddo enddo
threshold_selectors = 1.d0 threshold_selectors = 1.d0

27
src/Determinants/.gitignore vendored
View File

@ -1,27 +0,0 @@
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Utils
ezfio_interface.irp.f
guess_doublet
guess_singlet
guess_triplet
irpf90.make
irpf90_entities
program_initial_determinants
save_natorb
tags
truncate_wf